1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea

C29H52N2O — CID 10049142

IUPAC1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H52N2O/c1-8-11-12-13-14-15-16-17-21-29(9-2,10-3)22-30-28(32)31-27-25(23(4)5)19-18-20-26(27)24(6)7/h18-20,23-24H,8-17,21-22H2,1-7H3,(H2,30,31,32)
InChIKeyLJJUAVJNBUFHHN-UHFFFAOYSA-N
MW444.75 g/mol
LogP9.39
Rot. Bonds16

About 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea

1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10049142) has the molecular formula C29H52N2O and a molecular weight of 444.75 g/mol. Its IUPAC name is 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10049142
Molecular FormulaC29H52N2O
Molecular Weight444.75 g/mol
Exact Mass444.41
IUPAC Name1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C29H52N2O/c1-8-11-12-13-14-15-16-17-21-29(9-2,10-3)22-30-28(32)31-27-25(23(4)5)19-18-20-26(27)24(6)7/h18-20,23-24H,8-17,21-22H2,1-7H3,(H2,30,31,32)
InChIKeyLJJUAVJNBUFHHN-UHFFFAOYSA-N
XLogP9.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-[2,6-di(propan-2-yl)phenyl]-3-(2-methylpropyl)urea
CID 3588413
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
methyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]acetate
CID 162651561
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-(3-decyl-1,2-oxazol-5-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11796760
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-[2,6-di(propan-2-yl)phenyl]-3-(2-dodecyl-1,2,4-triazol-3-yl)urea
CID 10527767

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10049142) is 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LJJUAVJNBUFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N2O/c1-8-11-12-13-14-15-16-17-21-29(9-2,10-3)22-30-28(32)31-27-25(23(4)5)19-18-20-26(27)24(6)7/h18-20,23-24H,8-17,21-22H2,1-7H3,(H2,30,31,32).
What are the key properties of 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea?
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 444.75 g/mol, XLogP of 9.39, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10049142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).